CompChem-Database: compound details

CompChem-Database: details for selected entry

DB12197 (9941)

Formula C₄H₉Cl₂NO₃S

MW 222.09

InChIKey QYNRGGHZWCUZLK-FZOZFQFYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 20

Number_Heavy_Atoms 11

Number_Rings 0

Number_Bonds 19

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 0

ONatoms 4

HB_Donor 1

HB_Acceptor 3

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 3

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 0.81

logP 2.3432

PSA 65.99

MR 44.4038

ABS 0.55

Solubility soluble

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -103.70435

PM7_Total_Energy_ev -2393.88259

PM7_Electronic_Energy_ev -11964.95555

PM7_Dipole_Debye 0.62714

PM7_Point_Group C1

PM7_HOMO_Energy_ev -10.148

PM7_LUMO_Energy_ev -1.646

PM7_COSMO_Area_square_ang 200.59

PM7_COSMO_Volue_cubic_ang 220.55

PM7_Electron_Affinity_ev 1.646

PM7_Ionization_Energy_ev 10.148

PM7_Energy_Gap_ev 8.502

PM7_Global_Hardness_ev 4.251

PM7_Global_Softness_ev 0.2352387673488591

PM7_Chemical_Potential_ev -5.897

PM7_Electronigativity_ev 5.897

PM7_Back_Donation_Energy_ev -1.06275

PM7_Electrophilicity_ev 4.09016807809927

OPENEYE_Name 2-(dichloroamino)-2-methyl-propane-1-sulfonic acid

SMILES CC(C)(CS(=O)(=O)O)N(Cl)Cl

Canonical_SMILES ClN(C(CS(=O)(=O)O)(C)C)Cl

InChI 1/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)/f/h8H

InChI_3D 1S/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)

AuxInfo 1/1/N:1,2,3,4,10,11,5,6,7,8,9/E:(1,2)(5,6)(8,9,10)/F:1,2,3,4,10,11,5,8,6,7,9/E:(1,2)(5,6)(9,10)/CRV:11.6/rA:20nCCCCNOOOSClClHHHHHHHHH/rB:;;s1s2s3;s4;;;;s3d6d7s8;s5;s5;s1;s1;s1;s2;s2;s2;s3;s3;s8;/rC:;1,1,0;0,2,0;0,1,0;-1,1,0;-1,3,0;1,3,0;0,4,0;0,3,0;-1.5,.134,0;-1.5,1.866,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.433,4.25,0;

Duplicates DB12197

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12197.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12197.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12197.sdf

Formula	C₄H₉Cl₂NO₃S
MW	222.09
InChIKey	QYNRGGHZWCUZLK-FZOZFQFYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	20
Number_Heavy_Atoms	11
Number_Rings	0
Number_Bonds	19
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	0
ONatoms	4
HB_Donor	1
HB_Acceptor	3
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	3
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	0.81
logP	2.3432
PSA	65.99
MR	44.4038
ABS	0.55
Solubility	soluble
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-103.70435
PM7_Total_Energy_ev	-2393.88259
PM7_Electronic_Energy_ev	-11964.95555
PM7_Dipole_Debye	0.62714
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-10.148
PM7_LUMO_Energy_ev	-1.646
PM7_COSMO_Area_square_ang	200.59
PM7_COSMO_Volue_cubic_ang	220.55
PM7_Electron_Affinity_ev	1.646
PM7_Ionization_Energy_ev	10.148
PM7_Energy_Gap_ev	8.502
PM7_Global_Hardness_ev	4.251
PM7_Global_Softness_ev	0.2352387673488591
PM7_Chemical_Potential_ev	-5.897
PM7_Electronigativity_ev	5.897
PM7_Back_Donation_Energy_ev	-1.06275
PM7_Electrophilicity_ev	4.09016807809927
OPENEYE_Name	2-(dichloroamino)-2-methyl-propane-1-sulfonic acid
SMILES	CC(C)(CS(=O)(=O)O)N(Cl)Cl
Canonical_SMILES	ClN(C(CS(=O)(=O)O)(C)C)Cl
InChI	1/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)/f/h8H
InChI_3D	1S/C4H9Cl2NO3S/c1-4(2,7(5)6)3-11(8,9)10/h3H2,1-2H3,(H,8,9,10)
AuxInfo	1/1/N:1,2,3,4,10,11,5,6,7,8,9/E:(1,2)(5,6)(8,9,10)/F:1,2,3,4,10,11,5,8,6,7,9/E:(1,2)(5,6)(9,10)/CRV:11.6/rA:20nCCCCNOOOSClClHHHHHHHHH/rB:;;s1s2s3;s4;;;;s3d6d7s8;s5;s5;s1;s1;s1;s2;s2;s2;s3;s3;s8;/rC:;1,1,0;0,2,0;0,1,0;-1,1,0;-1,3,0;1,3,0;0,4,0;0,3,0;-1.5,.134,0;-1.5,1.866,0;.5,0,0;0,-.5,0;-.5,0,0;1,.5,0;1,1.5,0;1.5,1,0;-.5,2,0;.5,2,0;-.433,4.25,0;
Duplicates	DB12197
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12197.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12197.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000012000-0000012249/DB12197.sdf